methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate

• ChemBase ID: 81816
• Molecular Formular: C31H25O5P
• Molecular Mass: 508.500961
• Monoisotopic Mass: 508.14396053
• SMILES: O1C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC)(C(=O)C=C1c1ccccc1)O
• Canonical SMILES: COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(O)OC(=CC1=O)c1ccccc1
• InChI: InChI=1S/C31H25O5P/c1-35-30(33)29(31(34)28(32)22-27(36-31)23-14-6-2-7-15-23)37(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,34H,1H3
• InChIKey: WUGPSBFXZGIBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• IUPAC Traditional name: methyl 2-(2-hydroxy-3-oxo-5-phenylfuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• Synonyms: methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)acetate

Database IDs

• MDL Number: MFCD00208422
• PubChem SID: 162068935
• PubChem CID: 2777796

CALCULATED PROPERTIES

• Acid pKa: 9.418061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.193148
• LogD (pH = 7.4): 8.189057
• Log P: 8.1932
• Molar Refractivity: 144.513 cm^3
• Polarizability: 56.176544 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false